GENERAL INFO

Title: /Water/TS_water ch3cn-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32379
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8NO
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -287.334421717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5531 -1.2273 0.0973 1.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4402 -41.0654 -42.1607 4.4882 -6.7708 0.5279

JOB |

Energies

Energy Value Units
SCF Done: -287.334421717 Eh
Zero-point correction 0.111831 Eh
Thermal correction to Energy 0.120572 Eh
Thermal correction to Enthalpy 0.121516 Eh
Thermal correction to Gibbs Free Energy 0.077470 Eh
Sum of electronic and zero-point Energies -287.222590 Eh
Sum of electronic and thermal Energies -287.213850 Eh
Sum of electronic and thermal Enthalpies -287.212906 Eh
Sum of electronic and thermal Free Energies -287.256951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5531 -1.2273 0.0973 1.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4402 -41.0654 -42.1606 4.4882 -6.7708 0.5279

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